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Home > Nitro Compounds > 81221-26-3
81221-26-3 | 1,3-Dioxane,5-hexyl-2-(4-nitrophenyl)-, trans-
CAS No: 81221-26-3 Catalog No: AG004Z5D MDL No:
Product Description
Catalog Number:
AG004Z5D
Chemical Name:
1,3-Dioxane,5-hexyl-2-(4-nitrophenyl)-, trans-
CAS Number:
81221-26-3
Molecular Formula:
C16H23NO4
Molecular Weight:
293.3581
IUPAC Name:
5-hexyl-2-(4-nitrophenyl)-1,3-dioxane
InChI:
InChI=1S/C16H23NO4/c1-2-3-4-5-6-13-11-20-16(21-12-13)14-7-9-15(10-8-14)17(18)19/h7-10,13,16H,2-6,11-12H2,1H3
InChI Key:
SMUPHGOXUPPGLL-UHFFFAOYSA-N
SMILES:
CCCCCC[C@@H]1CO[C@H](OC1)c1ccc(cc1)[N+](=O)[O-]
Properties
Complexity:
302
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
293.163g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
293.363g/mol
Monoisotopic Mass:
293.163g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
64.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.5
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